From owner-nwchem-users@emsl.pnl.gov Thu Sep 29 15:04:03 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id j8TM43RK002797 for ; Thu, 29 Sep 2005 15:04:03 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j8TM436B002796 for nwchem-users-outgoing-0915; Thu, 29 Sep 2005 15:04:03 -0700 (PDT) Date: Thu, 29 Sep 2005 16:32:44 -0500 From: Vazquez Mayagoitia Alvaro Subject: [NWCHEM] Convergence SCF in DFT jobs and error orbital projecting To: nwchem-users@emsl.pnl.gov Message-id: <20050929204057.M80252@xanum.uam.mx> MIME-version: 1.0 X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by odyssey.emsl.pnl.gov id j8TLWoRK000729 X-Mailer: Open WebMail 2.51 20050522 Content-type: text/plain; charset=iso-8859-1 X-OriginatingIP: 148.206.41.202 (vama) X-xanum.uam.mx-MailScanner-Information: Please contact the ISP for more information X-xanum.uam.mx-MailScanner: Found to be clean X-MailScanner-From: vama@xanum.uam.mx X-pstn-levels: (S:58.79662/99.90000 R:95.9108 P:95.9108 M:97.0232 C:98.7678 ) X-pstn-settings: 3 (1.0000:0.5000) s GT3 gt2 gt1 r p m c X-pstn-addresses: from [db-null] X-OriginalArrivalTime: 29 Sep 2005 21:45:38.0948 (UTC) FILETIME=[21BB9440:01C5C53F] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by odyssey.emsl.pnl.gov id j8TM42RK002793 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Hello all, I have had a couple problems with the new version of NWChem 4.7. - when I try to project vectors, like dft vectors input project "small basis" opt_0.movecs output opt_1.movecs end The program prints 1:1:util_file_name_resolve: filename too small:: 107 I solved it putting explicity the directory location of the eigenvectors, like (with dot-slash) dft vectors input project "small basis" ./opt_0.movecs output opt_1.movecs end - SCF convergence problems when I trying to run jobs with diffuse functions like 6-311++g** or aug-cc-pvtz, with open-shell and closed-shell --------here an input example-------------------------- scratch_dir /tmp permanent_dir /STORAGE/home/alvaro/DHNQ/problemas/ant_a Title "antra_a" Start antra_a echo charge -1 geometry noautosym units angstrom C -1.76053464 -0.58835683 -0.00451208 C -0.36116908 -0.61398008 -0.00216415 C 0.36099236 0.61388972 0.00212981 C -0.32988553 1.87953625 0.00408686 C -1.74845293 1.82650403 0.00152205 C -2.43261969 0.63645236 -0.00261065 C 0.32960558 -1.87924852 -0.00410506 C 1.74861077 -1.82606609 -0.00154722 C 2.43306481 -0.63639572 0.00257673 C 1.76083822 0.58848388 0.00446381 H -3.51043969 0.61800331 -0.00450366 H -2.27399322 2.76718804 0.00296200 H 2.27382974 -2.76693193 -0.00297749 H 3.51087764 -0.61798596 0.00446939 O -2.46870709 -1.72643123 -0.00857471 O 0.30547555 2.98279207 0.00791762 O -0.30490277 -2.98250997 -0.00791443 O 2.46798327 1.72662772 0.00850008 H 1.77896873 2.45317983 0.00912603 H -1.78049160 -2.45276464 -0.00916424 end basis "ao basis" cartesian print H library "6-311++G**" O library "6-311++G**" C library "6-311++G**" END dft mult 2 direct iterations 100 xc becke88 0.5 HFexch 0.5 lyp 1.0 vectors input atomic output antra_a.movecs end task dft energy -----------end of input---------------------- Is relevant that the DIIS convergence is practicaly frozen in all the SCF process I was trying with fine grid, project orbitals and dft convergence ncydp 8 end Both problems no occur in the version 4.5 of NWChem Greetings Álvaro Vázquez Mayagoitia vama@xanum.uam.mx Química UAM-I